# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 10:48:40 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C=Nc2n(CC(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O)c(c5)C#N)c2C1=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 YJJ  YJJ  "N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide"
  ligand  62  38  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YJJ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 YJJ  O14   O   O     0  -0.422  -28.0048   3.4509  31.6735
 YJJ  C01   C   CH3   0  -0.515  -21.8718   1.2770  31.3473
 YJJ  C03   C   CR16  0   0.154  -23.4464   3.1249  31.2357
 YJJ  C05   C   CR56  0   0.520  -25.2711   3.0743  29.9928
 YJJ  C06   C   CR56  0  -0.187  -25.0216   1.8084  29.4774
 YJJ  C07   C   CR6   0   0.505  -23.8509   1.1184  29.9243
 YJJ  C09   C   CR5   0   0.021  -26.1219   1.4786  28.6207
 YJJ  C10   C   CR15  0  -0.056  -26.9606   2.5609  28.6645
 YJJ  C12   C   CH2   0  -0.472  -27.0958   4.7381  29.8663
 YJJ  C13   C   C     0   0.547  -27.9835   4.5071  31.0854
 YJJ  C16   C   CR6   0   0.586  -29.6399   5.7528  32.4372
 YJJ  C17   C   CR16  0  -0.498  -29.7367   4.8841  33.5123
 YJJ  C18   C   CR6   0   0.575  -30.6985   5.1216  34.5116
 YJJ  C20   C   CR16  0  -0.037  -31.3881   7.0290  33.4587
 YJJ  C21   C   CR6   0  -0.251  -30.5073   6.8571  32.4132
 YJJ  C24   C   CH2   0  -0.313  -31.5439   4.7153  36.7658
 YJJ  C25   C   CH2   0  -0.191  -32.1881   3.5481  37.4854
 YJJ  C27   C   CH2   0  -0.181  -30.7091   2.0421  36.5548
 YJJ  C28   C   CH2   0  -0.320  -29.9943   3.1297  35.7701
 YJJ  C29   C   CR6   0   0.051  -26.3795   0.2730  27.8296
 YJJ  C30   C   CR16  0  -0.356  -27.6880  -0.2055  27.6919
 YJJ  C31   C   CR6   0   0.018  -28.0193  -1.3084  26.9213
 YJJ  C32   C   CH3   0  -0.766  -29.4400  -1.7766  26.8024
 YJJ  C33   C   CR6   0   0.325  -26.9883  -1.9858  26.2623
 YJJ  C35   C   CR6   0  -0.070  -25.6736  -1.5273  26.3917
 YJJ  C36   C   CR16  0  -0.324  -25.3716  -0.4073  27.1654
 YJJ  C37   C   CSP   0   0.057  -24.6293  -2.2183  25.7152
 YJJ  N02   N   NR6   0  -0.510  -23.0880   1.8839  30.8242
 YJJ  N04   N   N     0  -0.453  -24.5071   3.7595  30.8645
 YJJ  N11   N   NR5   0  -0.498  -26.4362   3.5295  29.4789
 YJJ  N15   N   NH1   0  -0.752  -28.7209   5.6050  31.4099
 YJJ  N19   N   N     0  -0.478  -31.4897   6.1959  34.4781
 YJJ  N23   N   NT    0  -0.516  -30.8795   4.2579  35.5556
 YJJ  N38   N   NS    0  -0.253  -23.7732  -2.7682  25.1733
 YJJ  O26   O   O2    0  -0.475  -31.2595   2.5236  37.7554
 YJJ  O34   O   OH1   0  -0.597  -27.1795  -3.0704  25.5033
 YJJ  CL22  CL  CL    0  -0.118  -30.4833   7.9994  31.1122
 YJJ  H1    H   HCH3  0   0.261  -21.3921   1.9750  32.0269
 YJJ  H2    H   HCH3  0   0.262  -22.1027   0.3631  31.8896
 YJJ  H3    H   HCH3  0   0.262  -21.1814   1.0445  30.5397
 YJJ  H4    H   HCR6  0   0.293  -22.7704   3.5984  31.9368
 YJJ  H5    H   HCR5  0   0.299  -27.8909   2.7306  28.1451
 YJJ  H6    H   HCH2  0   0.324  -26.3522   5.5032  30.0985
 YJJ  H7    H   HCH2  0   0.321  -27.6882   5.1118  29.0289
 YJJ  H8    H   HCR6  0   0.300  -29.0642   4.0484  33.5768
 YJJ  H9    H   HCR6  0   0.279  -32.0488   7.8897  33.4640
 YJJ  H10   H   HCH2  0   0.228  -30.8240   5.2121  37.4302
 YJJ  H11   H   HCH2  0   0.268  -32.3107   5.4421  36.5124
 YJJ  H12   H   HCH2  0   0.242  -32.5930   3.8885  38.4393
 YJJ  H13   H   HCH2  0   0.206  -33.0217   3.1621  36.8812
 YJJ  H14   H   HCH2  0   0.207  -31.4927   1.6024  35.9217
 YJJ  H15   H   HCH2  0   0.244  -29.9982   1.2537  36.8059
 YJJ  H16   H   HCH2  0   0.261  -29.6967   2.6890  34.8203
 YJJ  H17   H   HCH2  0   0.234  -29.0805   3.4412  36.2940
 YJJ  H18   H   HCR6  0   0.261  -28.4883   0.3010  28.2195
 YJJ  H19   H   HCH3  0   0.259  -29.5705  -2.7940  27.1790
 YJJ  H20   H   HCH3  0   0.272  -30.1050  -1.1326  27.3741
 YJJ  H21   H   HCH3  0   0.259  -29.7874  -1.7633  25.7666
 YJJ  H22   H   HCR6  0   0.269  -24.3468  -0.0724  27.2253
 YJJ  H23   H   HNH1  0   0.418  -28.6262   6.4012  30.7940
 YJJ  H24   H   HOH1  0   0.493  -28.1120  -3.3127  25.4503
 YJJ  O08   O   O     0  -0.469  -23.4806  -0.0037  29.6186

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 YJJ  N38   C37  triple    1.153  0.020  1.153
 YJJ  O34   C33  single    1.338  0.020  1.338
 YJJ  C37   C35  single    1.423  0.020  1.423
 YJJ  C33   C35  aromatic  1.398  0.020  1.398
 YJJ  C33   C31  aromatic  1.399  0.020  1.399
 YJJ  C35   C36  aromatic  1.394  0.020  1.394
 YJJ  C32   C31  single    1.501  0.020  1.501
 YJJ  C31   C30  aromatic  1.386  0.020  1.386
 YJJ  C36   C29  aromatic  1.386  0.020  1.386
 YJJ  C30   C29  aromatic  1.400  0.020  1.400
 YJJ  C29   C09  single    1.465  0.020  1.465
 YJJ  C09   C10  aromatic  1.370  0.020  1.370
 YJJ  C09   C06  aromatic  1.433  0.020  1.433
 YJJ  C10   N11  aromatic  1.370  0.020  1.370
 YJJ  O08   C07  double    1.221  0.020  1.221
 YJJ  C06   C07  single    1.430  0.020  1.430
 YJJ  C06   C05  aromatic  1.389  0.020  1.389
 YJJ  C07   N02  single    1.406  0.020  1.406
 YJJ  N11   C05  aromatic  1.352  0.020  1.352
 YJJ  N11   C12  single    1.430  0.020  1.430
 YJJ  C05   N04  single    1.347  0.020  1.347
 YJJ  CL22  C21  single    1.731  0.020  1.731
 YJJ  C12   C13  single    1.526  0.020  1.526
 YJJ  N02   C01  single    1.456  0.020  1.456
 YJJ  N02   C03  single    1.356  0.020  1.356
 YJJ  N04   C03  double    1.291  0.020  1.291
 YJJ  N15   C13  single    1.362  0.020  1.362
 YJJ  N15   C16  single    1.386  0.020  1.386
 YJJ  C13   O14  double    1.209  0.020  1.209
 YJJ  C21   C16  aromatic  1.404  0.020  1.404
 YJJ  C21   C20  aromatic  1.378  0.020  1.378
 YJJ  C16   C17  aromatic  1.386  0.020  1.386
 YJJ  C20   N19  aromatic  1.320  0.020  1.320
 YJJ  C17   C18  aromatic  1.407  0.020  1.407
 YJJ  N19   C18  aromatic  1.335  0.020  1.335
 YJJ  C18   N23  single    1.367  0.020  1.367
 YJJ  N23   C28  single    1.450  0.020  1.450
 YJJ  N23   C24  single    1.454  0.020  1.454
 YJJ  C28   C27  single    1.520  0.020  1.520
 YJJ  C24   C25  single    1.515  0.020  1.515
 YJJ  C27   O26  single    1.406  0.020  1.406
 YJJ  C25   O26  single    1.409  0.020  1.409
 YJJ  C01   H1   single    0.970  0.020  1.090
 YJJ  C01   H2   single    0.970  0.020  1.090
 YJJ  C01   H3   single    0.970  0.020  1.090
 YJJ  C03   H4   single    0.930  0.020  1.080
 YJJ  C10   H5   single    0.930  0.020  1.080
 YJJ  C12   H6   single    0.970  0.020  1.090
 YJJ  C12   H7   single    0.970  0.020  1.090
 YJJ  C17   H8   single    0.930  0.020  1.080
 YJJ  C20   H9   single    0.930  0.020  1.080
 YJJ  C24   H10  single    0.970  0.020  1.090
 YJJ  C24   H11  single    0.970  0.020  1.090
 YJJ  C25   H12  single    0.970  0.020  1.090
 YJJ  C25   H13  single    0.970  0.020  1.090
 YJJ  C27   H14  single    0.970  0.020  1.090
 YJJ  C27   H15  single    0.970  0.020  1.090
 YJJ  C28   H16  single    0.970  0.020  1.090
 YJJ  C28   H17  single    0.970  0.020  1.090
 YJJ  C30   H18  single    0.930  0.020  1.080
 YJJ  C32   H19  single    0.970  0.020  1.090
 YJJ  C32   H20  single    0.970  0.020  1.090
 YJJ  C32   H21  single    0.970  0.020  1.090
 YJJ  C36   H22  single    0.930  0.020  1.080
 YJJ  N15   H23  single    0.860  0.020  1.020
 YJJ  O34   H24  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 YJJ  H3    C01  H2   108.98  3.000
 YJJ  H3    C01  H1   108.76  3.000
 YJJ  H2    C01  H1   108.78  3.000
 YJJ  H3    C01  N02  110.64  3.000
 YJJ  H2    C01  N02  110.61  3.000
 YJJ  H1    C01  N02  109.02  3.000
 YJJ  H4    C03  N04  118.97  3.000
 YJJ  H4    C03  N02  115.57  3.000
 YJJ  N04   C03  N02  125.46  3.000
 YJJ  N11   C05  N04  124.30  3.000
 YJJ  N04   C05  C06  127.01  3.000
 YJJ  N11   C05  C06  108.69  3.000
 YJJ  C09   C06  C07  134.77  3.000
 YJJ  C07   C06  C05  118.07  3.000
 YJJ  C09   C06  C05  107.07  3.000
 YJJ  O08   C07  N02  119.74  3.000
 YJJ  N02   C07  C06  112.42  3.000
 YJJ  O08   C07  C06  127.84  3.000
 YJJ  C29   C09  C10  124.04  3.000
 YJJ  C10   C09  C06  105.62  3.000
 YJJ  C29   C09  C06  130.34  3.000
 YJJ  H5    C10  N11  120.34  3.000
 YJJ  H5    C10  C09  129.55  3.000
 YJJ  N11   C10  C09  110.07  3.000
 YJJ  H7    C12  H6   107.03  3.000
 YJJ  H7    C12  N11  109.37  3.000
 YJJ  H6    C12  N11  109.61  3.000
 YJJ  H7    C12  C13  110.43  3.000
 YJJ  H6    C12  C13  109.42  3.000
 YJJ  N11   C12  C13  110.90  3.000
 YJJ  N15   C13  C12  112.54  3.000
 YJJ  N15   C13  O14  125.36  3.000
 YJJ  C12   C13  O14  122.09  3.000
 YJJ  N15   C16  C21  118.73  3.000
 YJJ  C21   C16  C17  117.58  3.000
 YJJ  N15   C16  C17  123.67  3.000
 YJJ  H8    C17  C18  121.09  3.000
 YJJ  H8    C17  C16  119.37  3.000
 YJJ  C18   C17  C16  119.54  3.000
 YJJ  N23   C18  N19  116.69  3.000
 YJJ  N23   C18  C17  121.75  3.000
 YJJ  N19   C18  C17  121.55  3.000
 YJJ  H9    C20  N19  116.73  3.000
 YJJ  H9    C20  C21  119.47  3.000
 YJJ  N19   C20  C21  123.80  3.000
 YJJ  CL22  C21  C20  119.78  3.000
 YJJ  C20   C21  C16  118.68  3.000
 YJJ  CL22  C21  C16  121.53  3.000
 YJJ  H11   C24  H10  107.52  3.000
 YJJ  H11   C24  N23  109.79  3.000
 YJJ  H10   C24  N23  110.26  3.000
 YJJ  H11   C24  C25  109.03  3.000
 YJJ  H10   C24  C25  109.87  3.000
 YJJ  N23   C24  C25  110.32  3.000
 YJJ  H13   C25  H12  107.99  3.000
 YJJ  H13   C25  O26  110.47  3.000
 YJJ  H12   C25  O26  107.70  3.000
 YJJ  H13   C25  C24  109.38  3.000
 YJJ  H12   C25  C24  109.44  3.000
 YJJ  O26   C25  C24  111.77  3.000
 YJJ  H15   C27  H14  107.94  3.000
 YJJ  H15   C27  O26  107.83  3.000
 YJJ  H14   C27  O26  110.47  3.000
 YJJ  H15   C27  C28  109.24  3.000
 YJJ  H14   C27  C28  108.92  3.000
 YJJ  O26   C27  C28  112.33  3.000
 YJJ  H17   C28  H16  107.67  3.000
 YJJ  H17   C28  N23  110.97  3.000
 YJJ  H16   C28  N23  110.66  3.000
 YJJ  H17   C28  C27  110.36  3.000
 YJJ  H16   C28  C27  106.82  3.000
 YJJ  N23   C28  C27  110.25  3.000
 YJJ  C36   C29  C30  117.71  3.000
 YJJ  C30   C29  C09  119.92  3.000
 YJJ  C36   C29  C09  122.35  3.000
 YJJ  H18   C30  C31  117.77  3.000
 YJJ  H18   C30  C29  118.84  3.000
 YJJ  C31   C30  C29  123.38  3.000
 YJJ  C33   C31  C32  120.63  3.000
 YJJ  C32   C31  C30  121.25  3.000
 YJJ  C33   C31  C30  118.12  3.000
 YJJ  H21   C32  H20  107.26  3.000
 YJJ  H21   C32  H19  107.47  3.000
 YJJ  H20   C32  H19  107.27  3.000
 YJJ  H21   C32  C31  111.86  3.000
 YJJ  H20   C32  C31  110.63  3.000
 YJJ  H19   C32  C31  112.10  3.000
 YJJ  O34   C33  C35  116.92  3.000
 YJJ  C35   C33  C31  119.39  3.000
 YJJ  O34   C33  C31  123.69  3.000
 YJJ  C37   C35  C36  119.66  3.000
 YJJ  C36   C35  C33  121.22  3.000
 YJJ  C37   C35  C33  119.12  3.000
 YJJ  H22   C36  C35  119.04  3.000
 YJJ  H22   C36  C29  120.77  3.000
 YJJ  C35   C36  C29  120.19  3.000
 YJJ  N38   C37  C35  180.00  3.000
 YJJ  C07   N02  C03  123.30  3.000
 YJJ  C03   N02  C01  119.55  3.000
 YJJ  C07   N02  C01  117.13  3.000
 YJJ  C05   N04  C03  113.72  3.000
 YJJ  C12   N11  C10  125.58  3.000
 YJJ  C12   N11  C05  125.37  3.000
 YJJ  C10   N11  C05  108.53  3.000
 YJJ  H23   N15  C16  115.44  3.000
 YJJ  H23   N15  C13  116.04  3.000
 YJJ  C16   N15  C13  128.43  3.000
 YJJ  C20   N19  C18  118.79  3.000
 YJJ  C28   N23  C24  113.61  3.000
 YJJ  C24   N23  C18  119.82  3.000
 YJJ  C28   N23  C18  121.58  3.000
 YJJ  C27   O26  C25  110.09  3.000
 YJJ  H24   O34  C33  111.90  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 YJJ  CONST_01  C29   C09  C06  C05   180.00   0.0  0
 YJJ  CONST_02  C10   C09  C06  C05     0.00   0.0  0
 YJJ  CONST_03  C09   C10  N11  C05     0.00   0.0  0
 YJJ  CONST_06  N11   C10  C09  C06     0.00   0.0  0
 YJJ  CONST_07  C10   N11  C05  C06     0.00   0.0  0
 YJJ  CONST_08  C35   C36  C29  C09   180.00   0.0  0
 YJJ  CONST_09  C31   C30  C29  C09   180.00   0.0  0
 YJJ  CONST_10  N11   C05  C06  C09     0.00   0.0  0
 YJJ  CONST_13  N19   C20  C21  C16     0.00   0.0  0
 YJJ  CONST_14  N19   C18  C17  C16     0.00   0.0  0
 YJJ  CONST_15  C20   C21  C16  C17     0.00   0.0  0
 YJJ  CONST_16  C20   N19  C18  C17     0.00   0.0  0
 YJJ  CONST_17  C21   C16  C17  C18     0.00   0.0  0
 YJJ  CONST_18  C21   C20  N19  C18     0.00   0.0  0
 YJJ  CONST_19  C33   C35  C36  C29     0.00   0.0  0
 YJJ  CONST_20  C33   C31  C30  C29     0.00   0.0  0
 YJJ  CONST_21  N11   C10  C09  C29   180.00   0.0  0
 YJJ  CONST_22  C35   C33  C31  C30     0.00   0.0  0
 YJJ  CONST_23  C35   C36  C29  C30     0.00   0.0  0
 YJJ  CONST_24  C36   C35  C33  C31     0.00   0.0  0
 YJJ  CONST_25  C36   C29  C30  C31     0.00   0.0  0
 YJJ  CONST_26  C29   C09  C06  C07     0.00   0.0  0
 YJJ  CONST_27  N23   C18  C17  C16   180.00   0.0  0
 YJJ  CONST_28  N23   C18  N19  C20   180.00   0.0  0
 YJJ  CONST_29  C06   C07  N02  C03     0.00   0.0  0
 YJJ  CONST_30  N02   C03  N04  C05     0.00   0.0  0
 YJJ  CONST_31  N04   C03  N02  C07     0.00   0.0  0
 YJJ  CONST_32  C12   N11  C05  C06   180.00   0.0  0
 YJJ  CONST_33  C12   N11  C10  C09   180.00   0.0  0
 YJJ  CONST_34  N04   C05  N11  C12     0.00   0.0  0
 YJJ  CONST_35  CL22  C21  C16  C17   180.00   0.0  0
 YJJ  CONST_36  N15   C16  C17  C18   180.00   0.0  0
 YJJ  CONST_37  N15   C16  C21  C20   180.00   0.0  0
 YJJ  CONST_38  C37   C35  C36  C29   180.00   0.0  0
 YJJ  CONST_39  C32   C31  C30  C29   180.00   0.0  0
 YJJ  CONST_40  O34   C33  C31  C30   180.00   0.0  0
 YJJ  CONST_41  C37   C35  C33  C31   180.00   0.0  0
 YJJ  CONST_42  C35   C33  C31  C32   180.00   0.0  0
 YJJ  CONST_43  O34   C33  C35  C36   180.00   0.0  0
 YJJ  CONST_44  CL22  C21  C20  N19   180.00   0.0  0
 YJJ  CONST_45  C06   C07  N02  C01   180.00   0.0  0
 YJJ  CONST_46  N04   C03  N02  C01   180.00   0.0  0
 YJJ  CONST_47  O08   C07  N02  C03   180.00   0.0  0
 YJJ  CONST_48  H5    C10  N11  C05   180.00   0.0  0
 YJJ  CONST_49  H5    C10  C09  C06   180.00   0.0  0
 YJJ  CONST_50  H22   C36  C29  C09     0.00   0.0  0
 YJJ  CONST_51  H18   C30  C29  C09     0.00   0.0  0
 YJJ  CONST_52  H9    C20  C21  C16   180.00   0.0  0
 YJJ  CONST_53  H9    C20  N19  C18   180.00   0.0  0
 YJJ  CONST_54  H8    C17  C16  C21   180.00   0.0  0
 YJJ  CONST_55  H5    C10  C09  C29     0.00   0.0  0
 YJJ  CONST_56  H22   C36  C29  C30   180.00   0.0  0
 YJJ  CONST_57  H22   C36  C35  C33   180.00   0.0  0
 YJJ  CONST_58  H18   C30  C31  C33   180.00   0.0  0
 YJJ  CONST_59  H18   C30  C29  C36   180.00   0.0  0
 YJJ  CONST_60  H8    C17  C18  N19   180.00   0.0  0
 YJJ  CONST_61  H8    C17  C18  N23     0.00   0.0  0
 YJJ  CONST_62  H4    C03  N04  C05   180.00   0.0  0
 YJJ  CONST_63  H4    C03  N02  C07   180.00   0.0  0
 YJJ  CONST_64  C21   C16  N15  C13   180.00   0.0  0
 YJJ  CONST_66  O08   C07  N02  C01     0.00   0.0  0
 YJJ  CONST_67  H23   N15  C16  C17   180.00   0.0  0
 YJJ  CONST_68  H23   N15  C16  C21     0.00   0.0  0
 YJJ  CONST_69  H4    C03  N02  C01     0.00   0.0  0
 YJJ  CONST_70  C16   N15  C13  O14     0.00   0.0  0
 YJJ  CONST_71  C16   N15  C13  C12   180.00   0.0  0
 YJJ  CONST_72  H23   N15  C13  O14   180.00   0.0  0
 YJJ  CONST_73  H23   N15  C13  C12     0.00   0.0  0
 YJJ  Var_01    C28   N23  C18  C17     6.89  30.0  2
 YJJ  Var_02    C24   N23  C18  C17   160.30  30.0  2
 YJJ  Var_03    C27   C28  N23  C18  -155.55  30.0  1
 YJJ  Var_04    C25   C24  N23  C18   154.31  30.0  1
 YJJ  Var_05    N19   C18  N23  C24   -20.41  30.0  1
 YJJ  Var_06    C27   C28  N23  C24    49.53  30.0  1
 YJJ  Var_07    C27   O26  C25  C24   -60.03  30.0  1
 YJJ  Var_08    C28   N23  C24  C25   -50.28  30.0  1
 YJJ  Var_09    C28   C27  O26  C25    59.58  30.0  1
 YJJ  Var_10    N19   C18  N23  C28  -173.82  30.0  1
 YJJ  Var_11    O26   C27  C28  N23   -53.95  30.0  1
 YJJ  Var_12    O26   C25  C24  N23    55.03  30.0  1
 YJJ  Var_13    H16   C28  N23  C18   -37.60  30.0  1
 YJJ  Var_14    H17   C28  N23  C18    81.87  30.0  1
 YJJ  Var_15    H10   C24  N23  C18   -84.15  30.0  1
 YJJ  Var_16    H11   C24  N23  C18    34.13  30.0  1
 YJJ  Var_17    H16   C28  N23  C24   167.48  30.0  1
 YJJ  Var_18    H17   C28  N23  C24   -73.06  30.0  1
 YJJ  Var_19    H14   C27  O26  C25   -62.26  30.0  1
 YJJ  Var_20    H15   C27  O26  C25  -180.00  30.0  1
 YJJ  Var_21    H12   C25  O26  C27   179.73  30.0  1
 YJJ  Var_22    H13   C25  O26  C27    62.01  30.0  1
 YJJ  Var_23    H10   C24  N23  C28    71.26  30.0  1
 YJJ  Var_24    H11   C24  N23  C28  -170.46  30.0  1
 YJJ  Var_25    H14   C27  C28  N23    68.76  30.0  1
 YJJ  Var_26    H15   C27  C28  N23  -173.55  30.0  1
 YJJ  Var_27    H12   C25  C24  N23   174.25  30.0  1
 YJJ  Var_28    H13   C25  C24  N23   -67.63  30.0  1
 YJJ  Var_29    H16   C28  C27  O26  -174.24  30.0  1
 YJJ  Var_30    H17   C28  C27  O26    68.99  30.0  1
 YJJ  Var_31    H10   C24  C25  O26   -66.73  30.0  1
 YJJ  Var_32    H11   C24  C25  O26   175.68  30.0  1
 YJJ  Var_33    C13   C12  N11  C05   -85.50  30.0  2
 YJJ  Var_34    C13   C12  N11  C10    85.29  30.0  2
 YJJ  Var_35    H1    C01  N02  C03    -1.09  30.0  3
 YJJ  Var_36    H2    C01  N02  C03   118.48  30.0  3
 YJJ  Var_37    H3    C01  N02  C03  -120.65  30.0  3
 YJJ  Var_38    H6    C12  N11  C05    35.42  30.0  2
 YJJ  Var_39    H7    C12  N11  C05   152.48  30.0  2
 YJJ  Var_40    H1    C01  N02  C07  -179.76  30.0  3
 YJJ  Var_41    H2    C01  N02  C07   -60.19  30.0  3
 YJJ  Var_42    H3    C01  N02  C07    60.68  30.0  3
 YJJ  Var_43    H6    C12  N11  C10  -153.79  30.0  2
 YJJ  Var_44    H7    C12  N11  C10   -36.74  30.0  2
 YJJ  Var_45    H19   C32  C31  C30  -118.90  30.0  2
 YJJ  Var_46    H20   C32  C31  C30     0.79  30.0  2
 YJJ  Var_47    H21   C32  C31  C30   120.30  30.0  2
 YJJ  Var_48    H19   C32  C31  C33    60.54  30.0  2
 YJJ  Var_49    H20   C32  C31  C33  -179.77  30.0  2
 YJJ  Var_50    H21   C32  C31  C33   -60.26  30.0  2
 YJJ  Var_51    N11   C12  C13  O14     5.53  30.0  2
 YJJ  Var_52    N15   C13  C12  N11  -174.41  30.0  3
 YJJ  Var_53    H6    C12  C13  O14  -115.51  30.0  2
 YJJ  Var_54    H7    C12  C13  O14   126.93  30.0  2
 YJJ  Var_55    H6    C12  C13  N15    64.56  30.0  2
 YJJ  Var_56    H7    C12  C13  N15   -53.01  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 YJJ  plan-1  C16   0.020
 YJJ  plan-1  C17   0.020
 YJJ  plan-1  C18   0.020
 YJJ  plan-1  C20   0.020
 YJJ  plan-1  C21   0.020
 YJJ  plan-1  N15   0.020
 YJJ  plan-1  N19   0.020
 YJJ  plan-1  N23   0.020
 YJJ  plan-1  CL22  0.020
 YJJ  plan-1  H8    0.020
 YJJ  plan-1  H9    0.020
 YJJ  plan-2  C09   0.020
 YJJ  plan-2  C29   0.020
 YJJ  plan-2  C30   0.020
 YJJ  plan-2  C31   0.020
 YJJ  plan-2  C32   0.020
 YJJ  plan-2  C33   0.020
 YJJ  plan-2  C35   0.020
 YJJ  plan-2  C36   0.020
 YJJ  plan-2  C37   0.020
 YJJ  plan-2  N38   0.020
 YJJ  plan-2  O34   0.020
 YJJ  plan-2  H18   0.020
 YJJ  plan-2  H22   0.020
 YJJ  plan-3  O14   0.020
 YJJ  plan-3  C12   0.020
 YJJ  plan-3  C13   0.020
 YJJ  plan-3  C16   0.020
 YJJ  plan-3  N15   0.020
 YJJ  plan-3  H23   0.020
 YJJ  plan-4  C01   0.020
 YJJ  plan-4  C03   0.020
 YJJ  plan-4  C05   0.020
 YJJ  plan-4  C06   0.020
 YJJ  plan-4  C07   0.020
 YJJ  plan-4  C09   0.020
 YJJ  plan-4  C10   0.020
 YJJ  plan-4  C12   0.020
 YJJ  plan-4  C29   0.020
 YJJ  plan-4  N02   0.020
 YJJ  plan-4  N04   0.020
 YJJ  plan-4  N11   0.020
 YJJ  plan-4  H4    0.020
 YJJ  plan-4  H5    0.020
 YJJ  plan-4  O08   0.020

